MoziThermoEst 🧪📈

MoziThermoEst is a TypeScript toolkit for estimating thermodynamic properties with:

• Antoine vapor-pressure fitting and prediction 🌡️
• Joback group-contribution property estimation 🧬
• Unit-aware typed inputs (via mozithermodb-settings) 📦
• Compatibility wrappers for nullable/legacy flows 🔁

Highlights ✨

• Canonical Antoine fitting from SI arrays (K, Pa)
• Typed Antoine wrappers with automatic unit normalization
• Robust fitting losses (linear, soft_l1, huber, cauchy, arctan)
• Joback table-backed calculations for 41 contribution groups
• Full Joback properties + heat-capacity function output

Installation 📥

npm install mozithermoest

Quick Start

1) Antoine fit + vapor pressure 🧊➡️💨

import { fitAntoine, calcVaporPressureWithUnits } from "mozithermoest";

const T_K = [298, 308, 318, 328, 338, 348];
const P_Pa = [3392.9, 5738.33, 9332.6, 14657.31, 22310.87, 33018.32];

const fit = fitAntoine(T_K, P_Pa, {
  base: "log10",
  fit_in_log_space: true,
  loss: "soft_l1",
});

const pBar = calcVaporPressureWithUnits(
  { value: 373.15, unit: "K" },
  fit.A,
  fit.B,
  fit.C,
  "bar",
  fit.base,
);

console.log(fit.A, fit.B, fit.C, pBar.vapor_pressure, pBar.unit);

2) Joback full properties 🧬

import { calcJoback } from "mozithermoest";

const groups = {
  "-CH3": 2,
  "=CH- @ring": 3,
  "=C< @ring": 3,
  "-OH @phenol": 1,
};

const result = calcJoback(groups, 18);
console.log(result.boiling_point_temperature);
console.log(result.critical_pressure);

if (result.heat_capacity.value) {
  console.log(result.heat_capacity.value(300), result.heat_capacity.unit);
}

API Overview 🧭

Antoine (canonical)

• fitAntoine(TDataK, PDataPa, options)
• calcVaporPressure(temperature, A, B, C, base?)
• calcVaporPressureWithUnits(temperature, A, B, C, pressureUnit?, base?)
• loadExperimentalData(dataset) where dataset = { temperaturesK, pressuresPa }
• loadExperimentalDataFromCsvText(csvText, temperatureUnit, pressureUnit) (cross-platform)
• AntoineError

Antoine (compatibility wrappers)

• estimateCoefficients(temperatures, pressures, options) -> nullable result
• estimateCoefficientsFromExperimentalData(dataset, options) -> nullable result
• estimateCoefficientsFromDataset(dataset, options) -> nullable result
• calcVaporPressure(...) / calcVaporPressureWithUnits(...) (legacy aliases exported too)
• Antoine class (legacy facade):
  • Antoine.fitAntoine(...)
  • Antoine.outlierReport(...)
  • Antoine.calc(...)
  • Antoine.loadExperimentalData(dataset)
  • Antoine.loadExperimentalDataFromCsvText(...)

Joback (canonical)

• loadJobackTable()
• listAvailableJobackGroups()
• calcJobackProperties(groups, totalAtomsNumber)
• calcJobackHeatCapacity(groups, totalAtomsNumber)
• calcJoback(groups, totalAtomsNumber)
• Joback class and JobackError

Joback (compatibility wrappers)

• jobackCalc / joback_calc
• jobackPropCalc / joback_prop_calc
• jobackHeatCapacityCalc / joback_heat_capacity_calc
• jobackGroupContributionInfo / _info
• jobackGroupContributionNames / _names
• jobackGroupContributionIds / _ids
• jobackGroupContributionCategory / _category

Supported Units 📐

• Temperature: K, C, F, R
• Pressure: Pa, kPa, bar, atm, psi

Canonical Antoine fitting is always solved internally in K and Pa.

Running Local Examples ▶️

From project root:

npx tsx examples/exp-1.ts
npx tsx examples/joback-exp-0.ts
npx tsx examples/joback-exp-1.ts
npx tsx examples/joback-exp-2.ts
npx tsx examples/joback-exp-3.ts

Notes:

• examples/exp-1.ts data-loading flows should provide canonical objects ({ temperaturesK, pressuresPa }) or CSV text.
• Joback examples show alias-keyed and field-name-keyed group payloads.

📄 License

Licensed under the Apache-2.0 License. See LICENSE.

❓ FAQ

For questions, contact Sina Gilassi on LinkedIn.

👨‍💻 Author

• @sinagilassi